6-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 315425
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(c2c(nc(n1)C)CCN(c1nc(nc(c1)NC)N)CC2)N1CC=CC1
• Canonical SMILES: CNc1nc(N)nc(c1)N1CCc2c(CC1)c(nc(n2)C)N1CC=CC1
• InChI: InChI=1S/C18H24N8/c1-12-21-14-6-10-25(16-11-15(20-2)23-18(19)24-16)9-5-13(14)17(22-12)26-7-3-4-8-26/h3-4,11H,5-10H2,1-2H3,(H3,19,20,23,24)
• InChIKey: OXTXEHLOWAWBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-[4-(2,5-dihydropyrrol-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-N4-methylpyrimidine-2,4-diamine
• 别名: 6-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.060225
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.49199742
• LogD (pH = 7.4): 2.5581107
• Log P: 2.7441208
• 摩尔折射率: 109.0979 cm^3
• 极化性: 37.38558 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.94
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 3